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5 results in Authors: Hannes Kneiding

Theoretical and Computational Chemistry

Directional Multiobjective Optimization of Metal Complexes at the Billion-Scale with the tmQMg-L Dataset and PL-MOGA Algorithm

Hannes Kneiding, Ainara Nova, David Balcells

Version 2 posted 25 September 2023

660

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1

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Theoretical and Computational Chemistry

Deep Generative Model for the Dual-Objective Inverse Design of Metal Complexes

Magnus Strandgaard, Trond Linjordet, Hannes Kneiding, Arron Burnage, Ainara Nova, Jan Halborg Jensen, David Balcells

Version 1 posted 29 May 2024

100

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Theoretical and Computational Chemistry

AABBA: Atom–Atom Bond–Bond Bond–Atom Graph Kernel for Machine Learning on Molecules and Materials

Lucía Morán-González, Jørn Eirik Betten, Hannes Kneiding, David Balcells

Version 1 posted 05 September 2023

327

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Theoretical and Computational Chemistry

Augmenting Genetic Algorithms with Machine Learning for Inverse Molecular Design

Hannes Kneiding, David Balcells

Version 1 posted 12 March 2024

357

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Theoretical and Computational Chemistry

Deep Learning Metal Complex Properties with Natural Quantum Graphs

Hannes Kneiding, Ruslan Lukin, Lucas Lang, Simen Reine, Thomas Bondo Pedersen, Riccardo De Bin, David Balcells

Version 2 posted 09 November 2022

1,054

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